3019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 6 7 7 8 9 10 10 11 11 12 13 14 14 14 12 3 4 6 7 8 9 15 9 8 10 11 14 12 16 13 17 13 18 19 20 21 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 4.3022 -1.0357 -0.9415 -0.9431 -1.2449 -2.398 0.3174 0.061 -2.3562 1.6149 1.1566 2.6914 2.4634 -3.6875 -1.3497 1.7824 1.0019 3.2945 -3.7646 -4.5162 -3.755 -0.5652 -1.4619 -2.1776 -2.1744 1.5391 -0.5696 -0.3294 1.041 0.7269 -0.8425 1.9126 0.0402 1.416 1.4447 2.5482 -1.9163 2.9893 2.117 2.0656 0.7311 2.085 -0.0011 0.0005 -1.259 1.262 0.0009 -0.0015 0 0.0007 -0.0013 -0.0004 0.0009 -0.0004 0.0002 -0.0013 0.0015 -0.0008 0.0012 0.0002 0.896 -0.0137 -0.8856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BCB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.512 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18266740190484896036 11132069 177 18412537696155703320 12932764 1 17843132664607536040 13140716 1 18410006684929201680 13380535 76 18411983520440653039 14115302 16 18115039536672673100 14325111 11 18410574002405634561 14648413 74 18339080522563194488 14911166 2 18411140191038470092 14993402 34 18339077099178665532 15775835 57 18334296418347142613 15852999 172 16917352528221205030 16945 1 18410855434411189988 18511873 20 18410854347974407136 193761 8 18122625217147180260 19973954 147 18119812657960866880 20201158 50 18343022155673468830 20511035 2 18268713977245047868 20588541 1 18339084787475866044 20645476 183 17822594770705637342 20871998 184 18199194060391800255 21501502 16 18266176308829702108 21524375 3 18410292472010664773 2334 1 18122344842035382344 23402539 116 18129932395379122076 23402655 69 18196921190065056349 23419403 2 12451133341173203172 23463225 33 18336264553167339246 23552423 10 18117557555480893868 23559900 14 18413389822716395516 25 1 18265329517430670869 2748010 2 18267585904158612892 34934 24 18409441471701880546 366044 4 18341892944357416423 528886 8 18340200800014721377 53812653 166 18411416172482970760 6333449 129 18342454854654419509 69090 78 18272081691050334093 81228 2 18047459317075852481 8809292 202 18334862731476156778 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 272.13 5.49 2.25 0.77 2 0.45 0 -1.09 0 -0.76 0 -0.13 0.37 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 563.472 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 155.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.06 15 0.4 16 0.15 17 0.15 18 0.15 2 1.5 3 -0.65 4 -0.65 5 -0.55 6 -0.64 7 -0.01 8 0.1 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 2 5 6 7 8 9 rings 6 7 8 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 2